2-chloro-6-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile

C26H22ClN5O — CID 135355054

IUPAC2-chloro-6-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCn1cc(-c2cnn(-c3cccc(Cl)c3C#N)c2)c(-c2ccc(C3CCCC3)nc2)cc1=O
InChIInChI=1S/C26H22ClN5O/c1-31-16-22(19-14-30-32(15-19)25-8-4-7-23(27)21(25)12-28)20(11-26(31)33)18-9-10-24(29-13-18)17-5-2-3-6-17/h4,7-11,13-17H,2-3,5-6H2,1H3
InChIKeyZGRSPNZGQSLCIR-UHFFFAOYSA-N
MW455.95 g/mol
LogP5.48
Rot. Bonds4

About 2-chloro-6-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile

2-chloro-6-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355054) has the molecular formula C26H22ClN5O and a molecular weight of 455.95 g/mol. Its IUPAC name is 2-chloro-6-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355054
Molecular FormulaC26H22ClN5O
Molecular Weight455.95 g/mol
Exact Mass455.15
IUPAC Name2-chloro-6-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCn1cc(-c2cnn(-c3cccc(Cl)c3C#N)c2)c(-c2ccc(C3CCCC3)nc2)cc1=O
InChIInChI=1S/C26H22ClN5O/c1-31-16-22(19-14-30-32(15-19)25-8-4-7-23(27)21(25)12-28)20(11-26(31)33)18-9-10-24(29-13-18)17-5-2-3-6-17/h4,7-11,13-17H,2-3,5-6H2,1H3
InChIKeyZGRSPNZGQSLCIR-UHFFFAOYSA-N
XLogP5.48
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.95
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

2-chloranyl-4-[[4-(1-methylpyrazol-4-yl)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile
CID 162368330
US10617680, Example 375
CID 135355322
US10617680, Example 372
CID 135355357
US10617680, Example 370
CID 135355398
US10617680, Example 378
CID 135355415
US10617680, Example 374
CID 135355426
US10617680, Example 367
CID 135355538
US10617680, Example 275
CID 135355591
US10617680, Example 368
CID 135355647
(E)-N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 25598364
US10617680, Example 337
CID 135355038
US10617680, Example 339
CID 135355142

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-chloro-6-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355054) is 2-chloro-6-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-6-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-6-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is Cn1cc(-c2cnn(-c3cccc(Cl)c3C#N)c2)c(-c2ccc(C3CCCC3)nc2)cc1=O.
What is the InChIKey of 2-chloro-6-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is ZGRSPNZGQSLCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O/c1-31-16-22(19-14-30-32(15-19)25-8-4-7-23(27)21(25)12-28)20(11-26(31)33)18-9-10-24(29-13-18)17-5-2-3-6-17/h4,7-11,13-17H,2-3,5-6H2,1H3.
What are the key properties of 2-chloro-6-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-chloro-6-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 455.95 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).